Dear researchers,
I am using gromacs for molecular dynamics simulation. These days, I am working on lennard jones fluid. In lammps, it is easy to use reduced unit by just set the parameter as 1. Because I am more familiar with gromacs, I want to use gromacs to do lennard jones fluid simulation. Is there any way to define reduced unit?
Thanks in advance.
I'm not sure I understand the question fully, but you can set the cutoff for Lennard Jones interactions in your *.mdp file. As a rule, I'd say proceed with caution when it comes to reducing the value below whatever forcefield you're using recommends.
In Gromacs the units for LJ potential are very standard. Epsilon = Kj/mol and sigma= nm.
Detailed explanations are given in gromacs manual.
In LAMMPS the units are Kcal/mol and A .
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